data_EVM # _chem_comp.id EVM _chem_comp.name "L-Serine, N-[[3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl]methylene]" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 N2 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2018-02-02 _chem_comp.pdbx_modified_date 2018-04-20 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 333.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EVM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6C2Q _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal EVM C C1 C 0 1 N N N 3.261 33.978 -6.297 4.627 -1.406 0.148 C EVM 1 EVM N N1 N 0 1 N N N 3.434 32.441 -8.218 2.579 -0.241 0.087 N EVM 2 EVM O O1 O 0 1 N N N 2.670 34.846 -6.999 5.242 -0.352 0.097 O EVM 3 EVM P P1 P 0 1 N N N 1.490 27.877 -8.609 -4.195 -1.046 0.096 P EVM 4 EVM N1 N2 N 0 1 Y N N 2.971 31.777 -13.172 -0.823 3.412 -0.094 N1 EVM 5 EVM C2 C2 C 0 1 Y N N 2.901 32.923 -12.509 0.497 3.436 -0.089 C2 EVM 6 EVM C3 C3 C 0 1 Y N N 2.769 32.943 -11.125 1.228 2.265 -0.033 C3 EVM 7 EVM O3 O2 O 0 1 N N N 2.676 34.155 -10.431 2.587 2.297 -0.029 O3 EVM 8 EVM C4 C4 C 0 1 Y N N 2.711 31.698 -10.424 0.540 1.036 0.021 C4 EVM 9 EVM C5 C5 C 0 1 Y N N 2.780 30.501 -11.155 -0.864 1.066 0.014 C5 EVM 10 EVM C6 C6 C 0 1 Y N N 2.918 30.609 -12.544 -1.506 2.283 -0.045 C6 EVM 11 EVM CA C7 C -1 1 N N N 3.446 32.521 -6.766 3.244 -1.401 0.143 CA EVM 12 EVM CB C8 C 0 1 N N N 4.697 31.825 -6.251 2.485 -2.702 0.199 CB EVM 13 EVM OG O3 O 0 1 N N N 5.831 32.281 -6.923 1.668 -2.828 -0.966 OG EVM 14 EVM O1P O4 O 0 1 N N N 0.039 27.455 -8.269 -4.119 -1.941 -1.240 O1P EVM 15 EVM C2A C9 C 0 1 N N N 2.962 34.232 -13.292 1.217 4.759 -0.147 C2A EVM 16 EVM O2P O5 O 0 1 N N N 2.076 28.625 -7.454 -5.642 -0.345 0.191 O2P EVM 17 EVM O3P O6 O 0 1 N N N 2.393 26.696 -8.928 -3.987 -1.908 1.281 O3P EVM 18 EVM C4A C10 C 0 1 N N N 2.600 31.694 -8.879 1.268 -0.236 0.082 C4A EVM 19 EVM O4P O7 O 0 1 N N N 1.474 28.850 -9.861 -3.052 0.087 0.049 O4P EVM 20 EVM C5A C11 C 0 1 N N N 2.764 29.146 -10.506 -1.656 -0.215 0.069 C5A EVM 21 EVM OXT O8 O 0 1 N N N 3.709 34.399 -5.138 5.300 -2.580 0.205 OXT EVM 22 EVM H1 H1 H 0 1 N N N 2.591 33.982 -9.501 2.976 2.346 0.855 H1 EVM 23 EVM H2 H2 H 0 1 N N N 2.984 29.704 -13.129 -2.586 2.314 -0.051 H2 EVM 24 EVM H4 H4 H 0 1 N N N 4.597 30.741 -6.408 3.190 -3.532 0.240 H4 EVM 25 EVM H5 H5 H 0 1 N N N 4.808 32.031 -5.176 1.855 -2.717 1.089 H5 EVM 26 EVM H6 H6 H 0 1 N N N 6.600 31.835 -6.587 1.150 -3.644 -0.997 H6 EVM 27 EVM H7 H7 H 0 1 N N N -0.036 26.509 -8.320 -4.247 -1.440 -2.057 H7 EVM 28 EVM H8 H8 H 0 1 N N N 3.062 34.013 -14.365 1.386 5.125 0.866 H8 EVM 29 EVM H9 H9 H 0 1 N N N 2.040 34.806 -13.119 2.174 4.631 -0.651 H9 EVM 30 EVM H10 H10 H 0 1 N N N 3.828 34.820 -12.955 0.610 5.479 -0.696 H10 EVM 31 EVM H11 H11 H 0 1 N N N 2.879 28.200 -7.175 -6.380 -0.969 0.223 H11 EVM 32 EVM H12 H12 H 0 1 N N N 1.859 31.094 -8.371 0.725 -1.168 0.123 H12 EVM 33 EVM H13 H13 H 0 1 N N N 2.958 28.383 -11.275 -1.406 -0.834 -0.793 H13 EVM 34 EVM H14 H14 H 0 1 N N N 3.557 29.109 -9.744 -1.413 -0.753 0.985 H14 EVM 35 EVM H15 H15 H 0 1 N N N 3.499 35.319 -5.032 6.262 -2.483 0.199 H15 EVM 36 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal EVM C2A C2 SING N N 1 EVM N1 C6 DOUB Y N 2 EVM N1 C2 SING Y N 3 EVM C6 C5 SING Y N 4 EVM C2 C3 DOUB Y N 5 EVM C5 C5A SING N N 6 EVM C5 C4 DOUB Y N 7 EVM C3 O3 SING N N 8 EVM C3 C4 SING Y N 9 EVM C5A O4P SING N N 10 EVM C4 C4A SING N N 11 EVM O4P P SING N N 12 EVM O3P P DOUB N N 13 EVM C4A N DOUB N N 14 EVM P O1P SING N N 15 EVM P O2P SING N N 16 EVM N CA SING N N 17 EVM O C DOUB N N 18 EVM OG CB SING N N 19 EVM CA C SING N N 20 EVM CA CB SING N N 21 EVM C OXT SING N N 22 EVM O3 H1 SING N N 23 EVM C6 H2 SING N N 24 EVM CB H4 SING N N 25 EVM CB H5 SING N N 26 EVM OG H6 SING N N 27 EVM O1P H7 SING N N 28 EVM C2A H8 SING N N 29 EVM C2A H9 SING N N 30 EVM C2A H10 SING N N 31 EVM O2P H11 SING N N 32 EVM C4A H12 SING N N 33 EVM C5A H13 SING N N 34 EVM C5A H14 SING N N 35 EVM OXT H15 SING N N 36 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor EVM SMILES ACDLabs 12.01 "C(O)(=O)[C-](\N=C\c1c(c(ncc1COP(O)(O)=O)C)O)CO" EVM InChI InChI 1.03 "InChI=1S/C11H14N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2-3,14-15H,4-5H2,1H3,(H,16,17)(H2,18,19,20)/q-1/b13-3+" EVM InChIKey InChI 1.03 JFLJYKRWFQAEDK-QLKAYGNNSA-N EVM SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=N[C-](CO)C(O)=O)c1O" EVM SMILES CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=N[C-](CO)C(O)=O)c1O" EVM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C-](CO)C(=O)O)O" EVM SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(cn1)COP(=O)(O)O)C=N[C-](CO)C(=O)O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier EVM "SYSTEMATIC NAME" ACDLabs 12.01 "1-carboxy-2-hydroxy-1-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]ethan-1-ide" EVM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-oxidanyl-propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EVM "Create component" 2018-02-02 RCSB EVM "Modify name" 2018-02-08 RCSB EVM "Initial release" 2018-04-25 RCSB #